Materials Data on K3NaP2(O3F)2 by Materials Project

doi:10.17188/1287622

Title: Materials Data on K3NaP2(O3F)2 by Materials Project

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Abstract

K3NaP2(O3F)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to nine equivalent O2- and one F1- atom. There are six shorter (2.94 Å) and three longer (3.20 Å) K–O bond lengths. The K–F bond length is 2.66 Å. In the second K1+ site, K1+ is bonded to six equivalent O2- atoms to form distorted KO6 cuboctahedra that share corners with six equivalent PO3F tetrahedra and faces with two equivalent NaO6 octahedra. All K–O bond lengths are 2.91 Å. Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent PO3F tetrahedra and faces with two equivalent KO6 cuboctahedra. All Na–O bond lengths are 2.44 Å. P5+ is bonded to three equivalent O2- and one F1- atom to form PO3F tetrahedra that share corners with three equivalent KO6 cuboctahedra and corners with three equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 26°. All P–O bond lengths are 1.52 Å. The P–F bond length is 1.66 Å. O2- is bonded in a 1-coordinate geometry to four K1+, one Na1+, and one P5+ atom.more »« less

Authors:: The Materials Project

Publication Date:: 2020-07-22

Other Number(s):: mp-7257

DOE Contract Number:: AC02-05CH11231; EDCBEE

Research Org.:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:: MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; K3NaP2(O3F)2; F-K-Na-O-P

OSTI Identifier:: 1287622

DOI:: https://doi.org/10.17188/1287622

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                    The Materials Project. Materials Data on K3NaP2(O3F)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1287622.

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                    The Materials Project. Materials Data on K3NaP2(O3F)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1287622

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                    The Materials Project. 2020.  
"Materials Data on K3NaP2(O3F)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1287622.  https://www.osti.gov/servlets/purl/1287622. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1287622,

  title        = {Materials Data on K3NaP2(O3F)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K3NaP2(O3F)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to nine equivalent O2- and one F1- atom. There are six shorter (2.94 Å) and three longer (3.20 Å) K–O bond lengths. The K–F bond length is 2.66 Å. In the second K1+ site, K1+ is bonded to six equivalent O2- atoms to form distorted KO6 cuboctahedra that share corners with six equivalent PO3F tetrahedra and faces with two equivalent NaO6 octahedra. All K–O bond lengths are 2.91 Å. Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent PO3F tetrahedra and faces with two equivalent KO6 cuboctahedra. All Na–O bond lengths are 2.44 Å. P5+ is bonded to three equivalent O2- and one F1- atom to form PO3F tetrahedra that share corners with three equivalent KO6 cuboctahedra and corners with three equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 26°. All P–O bond lengths are 1.52 Å. The P–F bond length is 1.66 Å. O2- is bonded in a 1-coordinate geometry to four K1+, one Na1+, and one P5+ atom. F1- is bonded in a distorted linear geometry to one K1+ and one P5+ atom.},

  doi          = {10.17188/1287622},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1287622

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